3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
0.0310 0.7639 -0.0054 O 0 3 0 0 0 0 0 0 0 0 0 0
1.1065 -2.7596 -0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 -2.1603 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4955 0.2511 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 2.6505 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 0.8821 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9133 -0.7782 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 0.5615 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -0.3473 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0429 -1.7968 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3849 -1.5889 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3611 -0.8770 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -0.0262 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1756 1.7297 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 0.2386 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5032 1.5549 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0232 0.1482 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 0.1057 1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3844 0.4529 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3920 0.4106 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0689 0.5844 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3881 -2.8271 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 2.7152 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 0.0496 -2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 -0.0262 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 0.5858 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9198 0.5117 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 -2.5409 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -2.0962 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8043 1.0044 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1707 2.4100 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7010 0.9670 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 21 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
M CHG 1 1 1
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)chromenylium-3,5,6,7-tetrol
4.2 InChl
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1
4.3 InChlKey
VGONRPRFJVEJKB-UHFFFAOYSA-O
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
